(Z,4S)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-(3-methylbut-2-enyl)oxan-3-yl]-4-hydroxypent-2-enamide

C17H29NO3 — CID 126480989

IUPAC(Z,4S)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-(3-methylbut-2-enyl)oxan-3-yl]-4-hydroxypent-2-enamide
SMILESCC(C)=CC[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)O)C[C@@H]1C
InChIInChI=1S/C17H29NO3/c1-11(2)6-8-16-12(3)10-15(14(5)21-16)18-17(20)9-7-13(4)19/h6-7,9,12-16,19H,8,10H2,1-5H3,(H,18,20)/b9-7-/t12-,13-,14+,15+,16-/m0/s1
InChIKeyLMPRIFOZJKPOEH-PTHLTVBASA-N
MW295.42 g/mol
LogP2.58
Rot. Bonds5

About (Z,4S)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-(3-methylbut-2-enyl)oxan-3-yl]-4-hydroxypent-2-enamide

(Z,4S)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-(3-methylbut-2-enyl)oxan-3-yl]-4-hydroxypent-2-enamide (PubChem CID 126480989) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is (Z,4S)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-(3-methylbut-2-enyl)oxan-3-yl]-4-hydroxypent-2-enamide.

Molecular Properties

Compound Name(Z,4S)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-(3-methylbut-2-enyl)oxan-3-yl]-4-hydroxypent-2-enamide
PubChem CID126480989
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name(Z,4S)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-(3-methylbut-2-enyl)oxan-3-yl]-4-hydroxypent-2-enamide
SMILESCC(C)=CC[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)O)C[C@@H]1C
InChIInChI=1S/C17H29NO3/c1-11(2)6-8-16-12(3)10-15(14(5)21-16)18-17(20)9-7-13(4)19/h6-7,9,12-16,19H,8,10H2,1-5H3,(H,18,20)/b9-7-/t12-,13-,14+,15+,16-/m0/s1
InChIKeyLMPRIFOZJKPOEH-PTHLTVBASA-N
XLogP2.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z,4S)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-(3-methylbut-2-enyl)oxan-3-yl]-4-hydroxypent-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

(Z)-4-hydroxy-N-[6-[(2E,4E)-5-(4-hydroxy-4-methyloxan-2-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide
CID 134550106
(Z)-4-hydroxy-N-[6-[(2E,4E)-8-(hydroxymethyl)-6-methoxy-3-methyldeca-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide
CID 170047993
(Z)-N-[6-[(2E,4E)-3,6-dimethylocta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
CID 144618423
(Z,4S)-4-hydroxy-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide
CID 143773332
(Z,4S)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3R,5S,7S)-7-(aminomethyl)-2-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-hydroxypent-2-enamide
CID 126481016
[(E,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 87266765
(Z,4S)-N-[(2R,3R,5S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-(2-amino-2-oxoethyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-hydroxypent-2-enamide
CID 144618157
(4S)-N-[(2R,3R,5S,6S)-6-[5-[(3S,5S,7S)-7-(2-amino-2-oxoethyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-hydroxypent-2-enamide
CID 123625962
[(2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-prop-2-enyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 90926430
(Z,4S)-4-hydroxy-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(2R,3S,6S)-3-hydroxy-6-methoxy-6-methyl-4-methylideneoxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide
CID 101135680
[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 138977447
[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methane
CID 159718434

Frequently Asked Questions

What is the IUPAC name of (Z,4S)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-(3-methylbut-2-enyl)oxan-3-yl]-4-hydroxypent-2-enamide?
The IUPAC name of (Z,4S)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-(3-methylbut-2-enyl)oxan-3-yl]-4-hydroxypent-2-enamide (CID 126480989) is (Z,4S)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-(3-methylbut-2-enyl)oxan-3-yl]-4-hydroxypent-2-enamide.
What is the SMILES notation for (Z,4S)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-(3-methylbut-2-enyl)oxan-3-yl]-4-hydroxypent-2-enamide?
The canonical SMILES for (Z,4S)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-(3-methylbut-2-enyl)oxan-3-yl]-4-hydroxypent-2-enamide is CC(C)=CC[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)O)C[C@@H]1C.
What is the InChIKey of (Z,4S)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-(3-methylbut-2-enyl)oxan-3-yl]-4-hydroxypent-2-enamide?
The InChIKey is LMPRIFOZJKPOEH-PTHLTVBASA-N. The full InChI is InChI=1S/C17H29NO3/c1-11(2)6-8-16-12(3)10-15(14(5)21-16)18-17(20)9-7-13(4)19/h6-7,9,12-16,19H,8,10H2,1-5H3,(H,18,20)/b9-7-/t12-,13-,14+,15+,16-/m0/s1.
What are the key properties of (Z,4S)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-(3-methylbut-2-enyl)oxan-3-yl]-4-hydroxypent-2-enamide?
(Z,4S)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-(3-methylbut-2-enyl)oxan-3-yl]-4-hydroxypent-2-enamide has a molecular weight of 295.42 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-(3-methylbut-2-enyl)oxan-3-yl]-4-hydroxypent-2-enamide is sourced from PubChem (CID 126480989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).